Adhesion and mechanical properties of layered nano films TiN/ZrN and TiN/Ti/ZrN: pseudopotential simulation

被引：4
作者：
Zavodinsky, Victor G. [1 ]
Kabaldin, Yuriy G. [2 ]
机构：
[1] Russian Acad Sci, Inst Mat Sci, Khabarovsk, Russia
[2] Nizhnii Novgorod State Tech Univ, Dept Mat Sci, Nizhnii Novgorod, Russia
来源：
COMPOSITE INTERFACES | 2019年 / 26卷 / 02期
关键词：
Adhesion; Young's modulus; shear modulus; modeling; surface strain; cracks; DENSITY-FUNCTIONAL THEORY; POLY-ATOMIC SYSTEMS; ELECTRONIC-STRUCTURE; MULTILAYER COATINGS; 1ST-PRINCIPLES; DEPOSITION; SUBSTRATE; INTERFACE; BEHAVIOR; DESIGN;
D O I：
10.1080/09276440.2018.1474665
中图分类号：
TB33 [复合材料];
学科分类号：
摘要：
Energetics and mechanical properties of layered TiN/ZrN and TiN/Ti/ZrN structures are explored by means of the density functional theory and pseudopotentials. It has been shown that nitride layers of these compounds have a good adhesion each to other and especially to metallic titanium, and that leads to their stability. Young's modulus of TiN/Ti/ZrN is twice larger than that of TiN/ZrN, while their shear moduli are approximately the same. Modeling of surface expansion for TiN/ZrN and TiN/Ti/ZrN indicates that the TiN/Ti/ZrN surface is much stronger than the TiN/ZrN surface. Its break appears at twice larger deformation and at twice larger applied stress. Therefore, TiN/Ti/ZrN coatings are much steadier against formation of cracks than TiN/ZrN coatings. [GRAPHICS] .
引用
收藏
页码：97 / 106
页数：10
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